{"id":"https://openalex.org/W1994322754","doi":"https://doi.org/10.1186/1758-2946-3-s1-p23","title":"Quantum chemical calculations on a unified pH scale for all phases","display_name":"Quantum chemical calculations on a unified pH scale for all phases","publication_year":2011,"publication_date":"2011-04-19","ids":{"openalex":"https://openalex.org/W1994322754","doi":"https://doi.org/10.1186/1758-2946-3-s1-p23","mag":"1994322754"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-s1-p23","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p23","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P23","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P23","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5097226959","display_name":"SK Goll","orcid":null},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"SK Goll","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031524123","display_name":"Daniel Himmel","orcid":"https://orcid.org/0000-0003-0171-1341"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"D Himmel","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082524492","display_name":"Ivo Leito","orcid":"https://orcid.org/0000-0002-3000-4964"},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"I Leito","raw_affiliation_strings":["Institute of Chemistry, University of Tartu, Tartu, 50411, Estonia","Institute of Chemistry University of Tartu  Tartu Estonia"],"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, University of Tartu, Tartu, 50411, Estonia","institution_ids":["https://openalex.org/I56085075"]},{"raw_affiliation_string":"Institute of Chemistry University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035919046","display_name":"Ingo Krossing","orcid":"https://orcid.org/0000-0002-7182-4387"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"I Krossing","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, 79104, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry and Freiburger Materialforschungszentrum FMF, Albert-Ludwigs-University of Freiburg, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5097226959"],"corresponding_institution_ids":["https://openalex.org/I161046081"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.07712082,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"3","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11936","display_name":"Chemical and Physical Properties in Aqueous Solutions","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11936","display_name":"Chemical and Physical Properties in Aqueous Solutions","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9927999973297119,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.728819727897644},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5969277024269104},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.5667040944099426},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.39942795038223267},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30932438373565674},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.15963324904441833},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10851463675498962},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09497925639152527},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.07097283005714417}],"concepts":[{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.728819727897644},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5969277024269104},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5667040944099426},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.39942795038223267},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30932438373565674},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15963324904441833},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10851463675498962},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09497925639152527},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.07097283005714417}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/1758-2946-3-s1-p23","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p23","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P23","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:bb425b0835c04ff99d4a1912f005e86d","is_oa":true,"landing_page_url":"https://doaj.org/article/bb425b0835c04ff99d4a1912f005e86d","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 3, Iss Suppl 1, p P23 (2011)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2091958","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3083578","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-s1-p23","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p23","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P23","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5799999833106995,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1994322754.pdf","grobid_xml":"https://content.openalex.org/works/W1994322754.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W2140426227"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2607424097","https://openalex.org/W2319480705","https://openalex.org/W2398689458","https://openalex.org/W2346048935"],"abstract_inverted_index":{"One":[0],"for":[1,176],"all":[2,64],"\u2013":[3],"a":[4,20,53],"unified":[5,21,125],"Bronsted":[6,145],"acidity":[7,126],"scale...!":[8],"On":[9],"the":[10,13,18,28,34,82,113,116,133,138,142,161],"basis":[11],"of":[12,17,57,115,163,186,192,195],"absolute":[14,22,144],"chemical":[15],"potential":[16],"proton":[19,67,84],"pH":[23],"scale":[24,41,127],"universally":[25],"applicable":[26],"in":[27,31,47,63,73,81,121,137,155],"gas":[29,139],"phase,":[30],"solution":[32],"and":[33,50,59,86,93,178,181],"solid":[35],"state":[36],"is":[37],"introduced":[38],"[1].":[39],"This":[40],"allows":[42],"to":[43,51,123],"directly":[44],"compare":[45],"acidities":[46,90,146],"different":[48,156],"media":[49,157],"give":[52],"thermodynamically":[54],"meaningful":[55],"definition":[56],"superacidity":[58],"can":[60],"be":[61],"used":[62],"areas":[65],"where":[66],"activity":[68],"changes":[69],"during":[70],"use,":[71],"e.g.":[72],"proton-induced":[74],"catalytic":[75],"reactions,":[76],"hydrocarbon":[77],"processing,":[78],"fuel":[79],"cells,":[80],"biological":[83],"pump,":[85],"others.":[87],"For":[88],"calculating":[89],"we":[91],"developed":[92],"applied":[94],"several":[95],"models":[96],"based":[97],"on":[98],"quantum":[99],"chemistry":[100],"(modified":[101],"G3,":[102],"MP2/def2-QZVPP,":[103],"MP2-extrapolated":[104],"CCSD(T)/aug\u2019-cc-pVDZ\u00aeQZ,":[105],"COSMO@BP86/defTZVP,":[106],"etc.).":[107],"Our":[108],"investigations":[109],"also":[110],"point":[111],"out":[112],"inadequateness":[114],"established":[117],"GA":[118],"scale,":[119],"which":[120],"contrast":[122],"our":[124],"does":[128],"not":[129],"take":[130],"into":[131],"account":[132],"pressure":[134],"dependent":[135],"speciation":[136],"phase.":[140],"Below":[141],"accessible":[143],"given":[147],"by":[148,160],"their":[149,164],"\u03bcabs(H+)":[150],"or":[151],"so-called":[152],"pHabs":[153],"values":[154],"as":[158],"expressed":[159],"width":[162],"protochemical":[165],"window":[166],"(=":[167],"pKAP)":[168],"are":[169],"illustrated":[170],"(Figure":[171],"1).":[172],"Author":[173],"details":[174],"Institute":[175,191],"Inorganic":[177],"Analytical":[179],"Chemistry":[180],"Freiburger":[182],"Materialforschungszentrum":[183],"FMF,":[184],"Albert-Ludwigs-University":[185],"Freiburg,":[187,189],"79104":[188],"Germany.":[190],"Chemistry,":[193],"University":[194],"Tartu,":[196,197],"50411,":[198],"Estonia.":[199]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}